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5-Amino-2-cyanobenzotrifluoride-[d3]

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General Information
Catalog: BLP-003003
CAS: 1329792-44-0
Molecular Formula: C8H2D3F3N2
Molecular Weight: 189.15

Chemical Structure

Description	5-Amino-2-cyanobenzotrifluoride-[d3] is the labelled analogue of 5-Amino-2-cyanobenzotrifluoride (Bicalutamide EP Impurity D), which is used for the preparation of benzene derivatives as non-steroidal androgen receptor modulators.
Synonyms	5-Amino-2-cyanobenzotrifluoride D3; 4-Amino-2-(trifluoromethyl)benzonitrile-d3; 4-Amino-α,α,α-trifluoro-o-tolunitrile-d3; 2-Trifluoromethyl-4-aminobenzonitrile-d3; 4-Cyano-3-(trifluoromethyl)aniline-d3
IUPAC Name	4-amino-2,3,5-trideuterio-6-(trifluoromethyl)benzonitrile
Related CAS	654-70-6 (unlabelled)
Canonical SMILES	C1=CC(=C(C=C1N)C(F)(F)F)C#N
InChI	InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2/i1D,2D,3D
InChI Key	PMDYLCUKSLBUHO-CBYSEHNBSA-N
Melting Point	136-140 °C
Purity	≥ 98% by HPLC; ≥ 98% atom D
Solubility	Slightly soluble in DMSO, Methanol
Appearance	Light Beige to Light Orange Solid
Storage	2-8 °C under inert atmosphere